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installation problem with vasp.4.5

Posted: Mon Feb 18, 2008 9:57 am
by angelines
I have to install vasp4.5 in a pc´s clusters Dell, with intel compiler vs 8, the makefile than I have used is makefile.linux_ifc_P4:
.SUFFIXES: .inc .f .f90 .F
SUFFIX=.f90
FC=ifort
FCL=$(FC)

CPP_ = ./preprocess <$*.F | /usr/bin/cpp -P -C -traditional >$*.$(SUFFIX)

CPP = $(CPP_) \
-Dkind8 -DNGXhalf -DCACHE_SIZE=8000 -DPGF90 -Davoidalloc -DRPROMU_DGEMV

FFLAGS = -FR -lowercase -cm -w95

OFLAG=-O1 -axW -tpp7
FLAG_HIGH = $(OFLAG)
OBJ_HIGH =
OBJ_NOOPT =
DEBUG = -g -O0
INLINE = $(OFLAG)

ATLASHOME= $(HOME)/VSAP/ATLAS/lib/Linux_Dell/
BLAS= -L$(ATLASHOME) -lf77blas -latlas -L/opt/intel/lib/ -lsvml \
-L/afs/ciemat.es/users/u5599/VSAP/fftw3/lib/ -lfftw3

FFT3D = fft3dfurth.o fft3dlib.o

CPP= $(CPP_) \
-Dkind8 -DNGXhalf -DCACHE_SIZE=2000 -DPGF90 -Davoidalloc -DRPROMU_DGEMV

BLACS=/afs/ciemat.es/users/u5599/VSAP/BLACS
SCA_= /afs/ciemat.es/users/u5599/VSAP/scalapack-1.8.0


SCA= $(SCA_)/scalapack_LINUX.a $(SCA_)/pblas_LINUX.a $(SCA_)/tools_LINUX.a \
$(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a $(BLACS)/LIB/blacs_MPI-LINUX-0.a $(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a

SCA=


LIB =-L../vasp.4.lib -ldmy ../vasp.4.lib/linpack_double.o \
../vasp.4.lib/lapack_double.o $(SCA) $(BLAS)

LINK =
.....


I make it and the problem is the follow:

./preprocess <main.F | /usr/bin/cpp -P -C -traditional >main..f90 -Dkind8 -DNGXhalf -DCACHE_SIZE=2000 -DPGF90 -Davoidalloc -DRPROMU_DGEMV
ifort -FR -O0 -c main.f90
rm -f vasp
ifort -o vasp main.o base.o mpi.o smart_allocate.o constant.o jacobi.o main_mpi.o scala.o asa.o lattice.o poscar.o ini.o setex.o radial.o pseudo.o mgrid.o mkpoints.o wave.o wave_mpi.o symmetry.o symlib.o lattlib.o random.o nonl.o nonlr.o dfast.o choleski2.o mix.o charge.o xcgrad.o xcspin.o potex1.o potex2.o metagga.o pot.o force.o dos.o elf.o tet.o hamil.o steep.o sphpro.o chain.o dyna.o relativistic.o LDApU.o paw.o us.o ebs.o wavpre.o wavpre_noio.o broyden.o dynbr.o rmm-diis.o reader.o tutor.o brent.o stufak.o fileio.o opergrid.o stepver.o dipol.o xclib.o chgloc.o subrot.o optreal.o davidson.o edtest.o electron.o shm.o pardens.o paircorrection.o optics.o constr_cell_relax.o cl_shift.o stm.o finite_diff.o elpol.o fft3dfurth.o fft3dlib.o -L../vasp.4.lib -ldmy ../vasp.4.lib/linpack_double.o ../vasp.4.lib/lapack_double.o -L/afs/ciemat.es/users/u5599/VSAP/ATLAS/lib/Linux_Dell/ -lf77blas -latlas -L/opt/intel/lib/ -lsvml -L/afs/ciemat.es/users/u5599/VSAP/fftw3/lib/ -lfftw3
pseudo.o(.text+0x561f): En la función `pseudo_mp_rd_pseudo_':
: undefined reference to `pottorho_'
cl_shift.o(.text+0xc145): En la función `cl_mp_augtoq_.J':
: undefined reference to `realft_'
cl_shift.o(.text+0xc9a7): En la función `cl_mp_augtoq_.A':
: undefined reference to `realft_'
make: *** [vasp] Error 1


Could you help me, please?

Re: installation problem with vasp.4.5

Posted: Wed Sep 04, 2024 12:06 pm
by support_vasp

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP